REMARK Name = BDB035539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.097 0.420 0.571 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.020 0.555 1.405 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.112 0.751 2.602 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.209 0.404 0.557 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.542 0.458 0.923 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.505 0.280 -0.080 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.088 0.049 -1.415 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.727 -0.004 -1.769 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.797 0.181 -0.750 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.304 0.178 -0.809 0.00 0.00 +0.150 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -3.182 0.915 2.645 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -4.171 0.721 1.684 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -3.864 0.409 0.343 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -2.490 0.317 0.021 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.463 0.518 0.961 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -1.838 0.815 2.273 0.00 0.00 +0.069 A BRANCH 13 17 ATOM 17 C LIG 1 -5.038 0.170 -0.727 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -5.935 1.426 -1.033 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -6.027 0.952 -2.502 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -5.995 2.033 -3.563 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.708 0.180 -2.261 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -5.887 -1.111 -0.309 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -5.439 -2.394 -0.144 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.103 -2.896 -0.305 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.523 -3.125 0.234 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.576 -2.346 0.300 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.175 -1.076 -0.036 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 13 17 BRANCH 11 28 ATOM 28 O LIG 1 -3.385 1.217 3.962 0.00 0.00 -0.492 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.374 2.553 4.340 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -4.713 1.193 4.484 0.00 0.00 +0.225 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 15 BRANCH 8 31 ATOM 31 C LIG 1 2.284 -0.259 -3.184 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.504 0.749 -3.665 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.305 -0.403 -4.070 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.528 -1.387 -3.288 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.981 0.319 0.254 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.570 -1.008 0.082 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.122 -1.650 0.736 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.037 -0.989 0.184 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.645 -0.375 -1.108 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.586 -1.597 -1.171 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.538 -2.368 -0.340 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.584 -0.565 1.534 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9